| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA443536
Max Phase: Preclinical
Molecular Formula: C39H45N3O6
Molecular Weight: 651.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(C(CCN2CCN(c3ccccc3OC)CC2)Oc2ccc(NC(=O)c3ccccc3OCCCC(=O)O)cc2)cc1
Standard InChI: InChI=1S/C39H45N3O6/c1-3-29-14-16-30(17-15-29)35(22-23-41-24-26-42(27-25-41)34-10-5-7-12-37(34)46-2)48-32-20-18-31(19-21-32)40-39(45)33-9-4-6-11-36(33)47-28-8-13-38(43)44/h4-7,9-12,14-21,35H,3,8,13,22-28H2,1-2H3,(H,40,45)(H,43,44)
Standard InChI Key: WDPGQOCQUPHOAZ-UHFFFAOYSA-N
Associated Targets(Human)
Adrenergic receptor alpha-1 948 Activities
Associated Targets(non-human)
Steroid 5-alpha-reductase 312 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 651.80 | Molecular Weight (Monoisotopic): 651.3308 | AlogP: 7.09 | #Rotatable Bonds: 16 |
| Polar Surface Area: 100.57 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.79 | CX Basic pKa: 7.95 | CX LogP: 4.43 | CX LogD: 4.34 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.12 | Np Likeness Score: -1.00 |
References
| 1. Yoshida K, Horikoshi Y, Eta M, Chikazawa J, Ogishima M, Fukuda Y, Sato H.. (1998) Synthesis of benzanilide derivatives as dual acting agents with alpha 1-adrenoceptor antagonistic action and steroid 5-alpha reductase inhibitory activity., 8 (21): [PMID:9873656] [10.1016/s0960-894x(98)00538-1] |
Source
Source(1):